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Compound Detail

CHEMBL5777804

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O=C(O)c1ccc(-c2n[nH]c3cc(C(F)(F)F)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5777804
Phase Preclinical
Structure Type MOL
InChI Key CHYJUWDXSCFHON-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

306.2
MW (Da)
3.95
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9F3N2O2
MW 306.24
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.13

Activity Summary

IC50 7 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 IC50 7.0 6.5267 100.0 3
MAP kinase-activated protein kinase 5
CHEMBL3094
 IC50 6.46 6.46 350.0 1
Unchecked
CHEMBL612545
 IC50 5.16 5.16 6900.0 1
Mitogen-activated protein kinase 6
CHEMBL5121
 IC50 5.06 5.06 8800.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 100.0 nM 7.0 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
MAP kinase-activated protein kinase 5 IC50 = 350.0 nM 6.46 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 360.0 nM 6.44 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 720.0 nM 6.14 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Unchecked IC50 = 6900.0 nM 5.16 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 6 IC50 = 8800.0 nM 5.06 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 1 IC50 = 17000.0 nM 4.77 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -

Data from ChEMBL 36 via Core Engine